146149837
  -OEChem-06142410202D

 45 47  0     0  0  0  0  0  0999 V2000
    2.2811    0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    3.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    4.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    4.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -4.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -5.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -3.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -4.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -3.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -3.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -6.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    5.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    6.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  3  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAAB4AAAHgAYAAAADAjBngQ/kJfMEADqGzV3dAiCgCk1AqAJ2KE4ZNiIKPrA3dGEBYholgLIyeccAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethyl-1-pyrimidin-2-yl-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2,5-dimethyl-1-(2-pyrimidinyl)-3-pyrrolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethyl-1-pyrimidin-2-ylpyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethyl-1-pyrimidin-2-ylpyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2,5-dimethyl-1-pyrimidin-2-yl-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethyl-1-(2-pyrimidyl)pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N6O/c1-4-5-7-18(22-23-18)8-11-19-16(25)15-12-13(2)24(14(15)3)17-20-9-6-10-21-17/h1,6,9-10,12H,5,7-8,11H2,2-3H3,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IONDCEDKRZCFIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
336.16985928

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=NC=CC=N2)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=NC=CC=N2)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.16985928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
16  17  8
23  25  8
24  25  8
5  15  8
5  16  8
6  21  8
6  23  8
7  21  8
7  24  8

$$$$
